6033106
  -OEChem-04242420143D

 33 35  0     0  0  0  0  0  0999 V2000
   -2.4851   -1.8436   -0.0303 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.2960    0.0860 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.6238    0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.7317    0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -0.5914   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -0.3108    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9564    1.0293   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2770   -1.4153   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    1.5508    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864   -0.8789   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    0.4595    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.4084   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    0.4114   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.1701   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.6392   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.1628    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391   -1.1294   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -1.2017   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    0.0451    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924   -0.6307    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568   -0.1661    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107    1.7774   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    0.8939   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039   -1.7693   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -2.2656    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    1.9618    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    2.3638   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.5646   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -1.2509   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.7166    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -2.0041   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310   -2.1216   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    0.2812    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6033106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
23
25
4
17
14
22
5
18
9
20
19
21
11
2
24
16
13
15
3
10
6
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.05
12 0.44
13 0.62
14 -0.14
15 -0.11
16 -0.01
17 -0.15
18 -0.15
19 -0.11
2 -0.08
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.49
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 10 11 12 rings
5 2 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005C0ED200000001

> <PUBCHEM_MMFF94_ENERGY>
25.5278

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18187366519797228258
10411042 1 18050567641603138911
10638233 991 16081098086396383198
10968037 39 18408041822857863711
11315181 36 18059859480185537001
11524674 6 17060618914732197935
11719270 70 18060699460320961574
12091667 2 18408323294051342475
12107183 9 17689997834830503946
12166972 35 18410014368114543176
12236239 1 18259985980997694636
12516196 113 18131631197174431024
12916748 109 8718830899176817194
13288520 33 18411138048129104143
13533116 47 14045473202625058540
13685833 64 18409451405396935194
13885169 127 18411418371912362520
14251752 14 18409445864825767808
14251764 18 18413672426114223934
14251764 46 18411135835598519440
14933364 13 18410576193149938552
15042514 8 18193560193583319835
15183329 4 18409445860567717402
15716309 27 18343584053175416207
15778101 99 18339362968777546377
17093844 174 18334010601685964673
17834076 25 15051735291629348838
17844677 252 18411706495493503984
18006028 8 17775283859320674256
19489759 90 17704072880677581425
20281389 69 18335420166470413496
20681677 155 18259982695237242746
21236236 1 18272371919334651985
21267235 1 18334862753394150307
21315763 28 18410291419606462194
220451 1 16271927116710136558
22224240 67 16056873638040219990
23035841 295 18334293162978125842
23402539 116 18272083907649149869
23536379 177 18410012130794479162
23559900 14 18271799180965848185
23569943 247 17242160246410386690
300161 21 18343298185032594186
3004659 81 18334296457819330914
335352 9 18410854370092906693
34797466 226 17489597804937185372
3545911 37 18411136926514944363
4073 2 18041001808351312810
4214541 1 18410856568303700621
42788 4 18410575088968602212
4325135 7 18260552243109561868
4463277 17 18409166619179780716
542803 24 17240203239897132892
559249 180 18409728456784320567
59755656 215 18410577245390896878
59755656 520 17240201049648942043
6327066 14 17899125028598047429
8209 1 18410573989446418453
9965369 4 18411136900887656603

> <PUBCHEM_SHAPE_MULTIPOLES>
382.88
19.95
1.61
0.63
12.84
0.09
0
0.34
-0.24
-0.72
0.02
-0.05
0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.597

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$